UV/vis-to-IR Photonic Down Conversion Mediated by Excited State Vibrational Polaritons: DFT Data
Description
QChem 5.3 output files from DFT calculations of pyrene and 1-pyreneacetic acid along with .xyz files giving the ground state optimized geometry for both molecules. Files ending in "_geoopt_freq.out" are the output files of the ground state geometry optimization and frequency analysis; files ending in "_force.out" are the output files giving the forces of the first electronic excited state on the nuclei; files ending in "_esVib_gsGeo.out" are the output files of the first excited state frequency analysis at the ground state geometry.
Files
Steps to reproduce
See the supplementary information for details on reproducing DFT calculations and corresponding absorption spectra.
Institutions
Categories
Funding
Center for Molecular Quantum Transduction
DE-SC0021314
National Science Foundation Graduate Research Fellowship
DGE-2234667